#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1009069.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1009069
_chemical_name_systematic
;
Lanthanum nickel manganese deuteride (0.98/3.89/1.13/5.97)
;
_chemical_formula_structural       'La0.98 Ni3.89 Mn1.13 D5.97'
_chemical_formula_sum            'D5.97 La0.98 Mn1.13 Ni3.89'
_[local]_cod_chemical_formula_sum_orig 'D5.97 La.98 Mn1.13 Ni3.89'
_publ_section_title
;
Neutron study of Al or Mn substituted La Ni5 hydrogen sponges
;
loop_
_publ_author_name
  'Achard, J C'
  'Givord, F'
  'Percheron-Guegan, A'
  'Soubeyroux, J L'
_journal_name_full                 'Journal de Physique (Paris)'
_journal_coden_ASTM                JOPQAG
_journal_volume                    40
_journal_year                      1979
_journal_page_first                218
_journal_page_last                 220
_cell_length_a                     5.437(2)
_cell_length_b                     5.437(2)
_cell_length_c                     4.332(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       110.9
_cell_formula_units_Z              1
_symmetry_space_group_name_H-M     'P 6/m m m'
_symmetry_Int_Tables_number        191
_symmetry_cell_setting             hexagonal
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-y,x-y,z'
  'y-x,-x,z'
  'y,x,z'
  'x-y,-y,z'
  '-x,y-x,z'
  '-x,-y,z'
  'y,y-x,z'
  'x-y,x,z'
  '-y,-x,z'
  'y-x,y,z'
  'x,x-y,z'
  '-x,-y,-z'
  'y,y-x,-z'
  'x-y,x,-z'
  '-y,-x,-z'
  'y-x,y,-z'
  'x,x-y,-z'
  'x,y,-z'
  '-y,x-y,-z'
  'y-x,-x,-z'
  'y,x,-z'
  'x-y,-y,-z'
  '-x,y-x,-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  La0    0.000
  Ni0    0.000
  Mn0    0.000
  D0     0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  La1   La0    1 a 0. 0. 0. 0.979(6)  0 d
  Ni1   Ni0    1 a 0. 0. 0. 0.021(6)  0 d
  Ni2   Ni0    2 c 0.3333 0.6667 0. 0.885(25)  0 d
  Mn1   Mn0    2 c 0.3333 0.6667 0. 0.115(25)  0 d
  Ni3   Ni0    3 g 0.5 0. 0.5 0.700(17)  0 d
  Mn2   Mn0    3 g 0.5 0. 0.5 0.300(17)  0 d
  D1    D0     3 f 0.5 0. 0. 0.197(17)  0 d
  D2    D0     4 h 0.3333 0.6667 0.38(1) 0.082(7)  0 d
  D3    D0     6 m 0.133(1) 0.266(2) 0.5 0.320(15)  0 d
  D4    D0    12 n 0.452(6) 0. 0.117(9) 0.176(7)  0 d
  D5    D0    12 o 0.227(3) 0.454(6) 0.38(1) 0.085(7)  0 d
_refine_ls_R_factor_all            0.081
_cod_database_code 1009069